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PO_1030014558928494359292746 | 10300145589284943592927467428752081750710108434390900979847782433393926221886165554160002862451805306627125492238209587873853188584183833504835348659890061 | 2025-04-17T18:06:06 | DS_5h3810yhu4wj_0 | 1 | VASP | DFT-PBE | -121.96611 | [
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PO_5175074750997936050486143 | 5175074750997936050486143856833500035712362084194277298447336708181603799294968092229450019814494967503850287053602603258813484962403325196263352279684483 | 2025-04-17T17:45:49 | DS_5h3810yhu4wj_0 | 1 | VASP | DFT-PBE | -680.732922 | [
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End of preview. Expand in Data Studio
Cite this dataset
Jana, R., and Caro, M. A. Fe nanoparticles PRB 2023. ColabFit, 2023. https://doi.org/10.60732/20ba88af
Cite this dataset
Jana, R., and Caro, M. A. Fe nanoparticles PRB 2023. ColabFit, 2023. https://doi.org/10.60732/20ba88afThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_5h3810yhu4wj_0
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Dataset Name
Fe nanoparticles PRB 2023
Description
This iron nanoparticles database contains dimers; trimers; bcc, fcc, hexagonal close-packed (hcp), simple cubic, and diamond crystalline structures. A wide range of cell parameters, as well as rattled structures, bcc-fcc and bcc-hcp transitional structures, surface slabs cleaved from relaxed bulk structures, nanoparticles and liquid configurations are included. The energy, forces and virials for the atomic structures were computed at the DFT level of theory using VASP with the PBE functional and standard PAW pseudopotentials for Fe (with 8 valence electrons, 4s^23d^6). The kinetic energy cutoff for plane waves was set to 400 eV and the energy threshold for convergence was 10-7 eV. All the DFT calculations were carried out with spin polarization.
Dataset authors
Richard Jana, Miguel A. Caro
Publication
https://doi.org/10.1103/PhysRevB.107.245421
Original data link
https://doi.org/10.5281/zenodo.7632315
License
CC-BY-4.0
Number of unique molecular configurations
198
Number of atoms
20097
Elements included
Fe
Properties included
energy, atomic forces, cauchy stress
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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